1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea

C21H15N5O2S — CID 167101318

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc[nH]c(=O)c34)cc2)cs1
InChIInChI=1S/C21H15N5O2S/c1-2-18-25-17(11-29-18)26-21(28)22-10-13-6-8-14(9-7-13)15-4-3-5-16-19(15)20(27)24-12-23-16/h1,3-9,11-12H,10H2,(H2,22,26,28)(H,23,24,27)
InChIKeyUSSDKVAGDBPDPP-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.35
Rot. Bonds4

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea (PubChem CID 167101318) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea
PubChem CID167101318
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc[nH]c(=O)c34)cc2)cs1
InChIInChI=1S/C21H15N5O2S/c1-2-18-25-17(11-29-18)26-21(28)22-10-13-6-8-14(9-7-13)15-4-3-5-16-19(15)20(27)24-12-23-16/h1,3-9,11-12H,10H2,(H2,22,26,28)(H,23,24,27)
InChIKeyUSSDKVAGDBPDPP-UHFFFAOYSA-N
XLogP3.35
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea (CID 167101318) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc[nH]c(=O)c34)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea?
The InChIKey is USSDKVAGDBPDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-2-18-25-17(11-29-18)26-21(28)22-10-13-6-8-14(9-7-13)15-4-3-5-16-19(15)20(27)24-12-23-16/h1,3-9,11-12H,10H2,(H2,22,26,28)(H,23,24,27).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea has a molecular weight of 401.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 167101318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).